Investigation on the contact between graphdiyne and Cu (111) surface

Since graphdiyne has been proved with excellent physical properties and successfully synthesized on copper foil, understanding its contact with copper surface is of great significance for its applications. Here, we investigate the interfacial structural, mechanical and electronic properties of the contact between graphdiyne and Cu (111) surface through first principles calculations. The most stable interface structure is confirmed according to interfacial binding energies. The interface rigid peeling process is simulated to obtain the interfacial bonding strength. Different kinds of interfacial interactions are found by the results of charge density and density of state. With interface distance decreasing, charges are transferred from the copper surface to the upper layer graphdiyne, and different bond interactions occur between surface Cu atoms and graphdiyne, which make the contact between graphdiyne and copper surface more tightly and provide a bridge for charge transfer at the interface. The results are hoped to be helpful to understand the contact between graphdiyne and copper surface and predict the performance of related nanoelectronics. [Display omitted] •The interfacial structural, mechanical and electronic properties of the contact between graphdiyne and Cu (111) is explored.•We find the different kinds of interactions in the graphdiyne–copper system.•The charges are transferred significantly from the copper surface to layer graphdiyne with interface distance decreasing.•We detect that the different bond interactions occur between surface Cu atoms and graphdiyne.•It is hoped to be helpful to predict the performance of related graphdiyne-based nanoelectronics and nanocomposites.